[6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate

C25H20F3N5O4S — CID 58751658

IUPAC[6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C25H20F3N5O4S/c1-24(2,3)21-12-19(20(14-30)22(33-21)37-38(35,36)25(26,27)28)16-6-10-18(11-7-16)32-23(34)31-17-8-4-15(13-29)5-9-17/h4-12H,1-3H3,(H2,31,32,34)
InChIKeyLDXQUZQKDCUTQJ-UHFFFAOYSA-N
MW543.53 g/mol
LogP5.66
Rot. Bonds5

About [6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate

[6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 58751658) has the molecular formula C25H20F3N5O4S and a molecular weight of 543.53 g/mol. Its IUPAC name is [6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
PubChem CID58751658
Molecular FormulaC25H20F3N5O4S
Molecular Weight543.53 g/mol
Exact Mass543.12
IUPAC Name[6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C25H20F3N5O4S/c1-24(2,3)21-12-19(20(14-30)22(33-21)37-38(35,36)25(26,27)28)16-6-10-18(11-7-16)32-23(34)31-17-8-4-15(13-29)5-9-17/h4-12H,1-3H3,(H2,31,32,34)
InChIKeyLDXQUZQKDCUTQJ-UHFFFAOYSA-N
XLogP5.66
TPSA144.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate (CID 58751658) is [6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate is CC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of [6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is LDXQUZQKDCUTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O4S/c1-24(2,3)21-12-19(20(14-30)22(33-21)37-38(35,36)25(26,27)28)16-6-10-18(11-7-16)32-23(34)31-17-8-4-15(13-29)5-9-17/h4-12H,1-3H3,(H2,31,32,34).
What are the key properties of [6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
[6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 543.53 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 58751658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).